PTEROSOR/QuAcK
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b32869dea6
QuAcK/include/parameters.h

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Fixing IntPak
2019-03-13 11:34:51 +01:00
integer,parameter :: ncart = 3
inital commit for quack
2019-02-07 22:49:12 +01:00
integer,parameter :: nspin = 2
S^2 spin flip almost OK
2020-10-05 23:00:56 +02:00
integer,parameter :: nsp = 3
new version of SOSEX (need serious debugging)
2021-10-22 21:10:31 +02:00
integer,parameter :: maxEns = 4
curvature corrected functional revisited
2021-11-24 10:25:48 +01:00
integer,parameter :: maxCC = 5
debugging
2019-04-29 09:43:33 +02:00
integer,parameter :: maxShell = 512
workin on numgrid
2020-03-25 09:48:58 +01:00
integer,parameter :: maxL = 7
inital commit for quack
2019-02-07 22:49:12 +01:00
integer,parameter :: n1eInt = 3
integer,parameter :: n2eInt = 4
integer,parameter :: n3eInt = 3
integer,parameter :: n4eInt = 3
integer,parameter :: maxK = 20
Fixing IntPak
2019-03-13 11:34:51 +01:00
double precision,parameter :: threshold = 1d-15
inital commit for quack
2019-02-07 22:49:12 +01:00
double precision,parameter :: pi = acos(-1d0)
remove qcaml for pyscf
2023-07-03 14:33:48 +02:00
double precision,parameter :: HaToeV = 27.211386245988d0
inital commit for quack
2019-02-07 22:49:12 +01:00
double precision,parameter :: pmtoau = 0.0188973d0
remove qcaml for pyscf
2023-07-03 14:33:48 +02:00
double precision,parameter :: BoToAn = 0.529177210903d0
double precision,parameter :: AnToBo = 1.8897261246257702d0
dipole RHF OK
2020-10-04 09:36:03 +02:00
double precision,parameter :: auToD = 2.5415802529d0
inital commit for quack
2019-02-07 22:49:12 +01:00
Vxc in GW
2021-02-15 17:27:06 +01:00
double precision,parameter :: CxLDA = - (3d0/4d0)*(3d0/pi)**(1d0/3d0)
double precision,parameter :: CxLSDA = - (3d0/2d0)*(3d0/(4d0*pi))**(1d0/3d0)
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